data_A1BTH
# 
_chem_comp.id                                    A1BTH 
_chem_comp.name                                  "(3S)-N~1~-(2-fluorophenyl)piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-02-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        265.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7HVV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1BTH N1  N1  N 0 1 N N N N N N 10.022 14.174 22.512 0.959  0.419  -0.474 N1  A1BTH 1  
A1BTH C4  C1  C 0 1 N N N N N N 11.107 14.817 23.270 1.097  1.874  -0.324 C4  A1BTH 2  
A1BTH C5  C2  C 0 1 N N N N N N 9.234  13.152 22.953 -0.254 -0.165 -0.415 C5  A1BTH 3  
A1BTH C6  C3  C 0 1 Y N N N N N 8.755  11.668 24.852 -2.586 -0.052 0.045  C6  A1BTH 4  
A1BTH C7  C4  C 0 1 Y N N N N N 7.889  11.775 25.940 -2.653 -1.416 0.291  C7  A1BTH 5  
A1BTH C8  C5  C 0 1 Y N N N N N 7.239  10.651 26.430 -3.881 -2.028 0.459  C8  A1BTH 6  
A1BTH C10 C6  C 0 1 Y N N N N N 8.313  9.282  24.775 -4.982 0.077  0.137  C10 A1BTH 7  
A1BTH F   F1  F 0 1 N N N N N N 9.831  10.293 23.278 -3.697 2.024  -0.271 F   A1BTH 8  
A1BTH C11 C7  C 0 1 Y N N N N N 8.952  10.407 24.310 -3.757 0.695  -0.032 C11 A1BTH 9  
A1BTH C9  C8  C 0 1 Y N N N N N 7.439  9.417  25.846 -5.043 -1.283 0.382  C9  A1BTH 10 
A1BTH N2  N2  N 0 1 N N N N N N 9.411  12.771 24.251 -1.343 0.571  -0.120 N2  A1BTH 11 
A1BTH O1  O1  O 0 1 N N N N N N 8.369  12.662 22.237 -0.365 -1.357 -0.627 O1  A1BTH 12 
A1BTH C3  C9  C 0 1 N N N N N N 12.425 14.741 22.529 2.115  2.161  0.785  C3  A1BTH 13 
A1BTH C2  C10 C 0 1 N N N N N N 12.272 15.211 21.078 3.425  1.435  0.470  C2  A1BTH 14 
A1BTH C12 C11 C 0 1 N N N N N N 9.851  14.694 21.151 2.168  -0.386 -0.696 C12 A1BTH 15 
A1BTH C1  C12 C 0 1 N N S N N N 11.135 14.473 20.347 3.175  -0.074 0.423  C1  A1BTH 16 
A1BTH C   C13 C 0 1 N N N N N N 10.971 14.982 18.925 4.471  -0.790 0.144  C   A1BTH 17 
A1BTH O   O2  O 0 1 N N N N N N 10.543 16.122 18.700 5.495  -0.156 -0.002 O   A1BTH 18 
A1BTH N   N3  N 0 1 N N N N N N 11.369 14.157 17.968 4.493  -2.135 0.058  N   A1BTH 19 
A1BTH H8  H1  H 0 1 N N N N N N 11.213 14.310 24.241 1.446  2.307  -1.261 H8  A1BTH 20 
A1BTH H7  H2  H 0 1 N N N N N N 10.850 15.874 23.434 0.133  2.307  -0.058 H7  A1BTH 21 
A1BTH H10 H3  H 0 1 N N N N N N 7.724  12.737 26.403 -1.746 -2.000 0.351  H10 A1BTH 22 
A1BTH H11 H4  H 0 1 N N N N N N 6.572  10.743 27.274 -3.933 -3.089 0.650  H11 A1BTH 23 
A1BTH H13 H5  H 0 1 N N N N N N 8.486  8.318  24.319 -5.891 0.656  0.078  H13 A1BTH 24 
A1BTH H12 H6  H 0 1 N N N N N N 6.914  8.552  26.223 -6.001 -1.764 0.513  H12 A1BTH 25 
A1BTH H9  H7  H 0 1 N N N N N N 10.043 13.304 24.814 -1.266 1.533  -0.022 H9  A1BTH 26 
A1BTH H6  H8  H 0 1 N N N N N N 12.780 13.700 22.534 2.299  3.234  0.841  H6  A1BTH 27 
A1BTH H5  H9  H 0 1 N N N N N N 13.160 15.381 23.038 1.723  1.809  1.739  H5  A1BTH 28 
A1BTH H4  H10 H 0 1 N N N N N N 13.216 15.026 20.544 3.803  1.771  -0.496 H4  A1BTH 29 
A1BTH H3  H11 H 0 1 N N N N N N 12.054 16.289 21.075 4.159  1.657  1.244  H3  A1BTH 30 
A1BTH H15 H12 H 0 1 N N N N N N 9.018  14.168 20.661 1.911  -1.445 -0.673 H15 A1BTH 31 
A1BTH H14 H13 H 0 1 N N N N N N 9.629  15.770 21.196 2.601  -0.135 -1.664 H14 A1BTH 32 
A1BTH H   H14 H 0 1 N N N N N N 11.364 13.397 20.323 2.773  -0.406 1.380  H   A1BTH 33 
A1BTH H1  H15 H 0 1 N N N N N N 11.331 14.446 17.011 3.674  -2.642 0.175  H1  A1BTH 34 
A1BTH H2  H16 H 0 1 N N N N N N 11.707 13.245 18.202 5.327  -2.596 -0.121 H2  A1BTH 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1BTH N   C   SING N N 1  
A1BTH O   C   DOUB N N 2  
A1BTH C   C1  SING N N 3  
A1BTH C1  C2  SING N N 4  
A1BTH C2  C3  SING N N 5  
A1BTH C3  C4  SING N N 6  
A1BTH C4  N1  SING N N 7  
A1BTH N1  C5  SING N N 8  
A1BTH O1  C5  DOUB N N 9  
A1BTH C5  N2  SING N N 10 
A1BTH N2  C6  SING N N 11 
A1BTH C6  C7  DOUB Y N 12 
A1BTH C7  C8  SING Y N 13 
A1BTH C8  C9  DOUB Y N 14 
A1BTH C9  C10 SING Y N 15 
A1BTH C10 C11 DOUB Y N 16 
A1BTH C6  C11 SING Y N 17 
A1BTH C11 F   SING N N 18 
A1BTH C12 N1  SING N N 19 
A1BTH C1  C12 SING N N 20 
A1BTH C4  H8  SING N N 21 
A1BTH C4  H7  SING N N 22 
A1BTH C7  H10 SING N N 23 
A1BTH C8  H11 SING N N 24 
A1BTH C10 H13 SING N N 25 
A1BTH C9  H12 SING N N 26 
A1BTH N2  H9  SING N N 27 
A1BTH C3  H6  SING N N 28 
A1BTH C3  H5  SING N N 29 
A1BTH C2  H4  SING N N 30 
A1BTH C2  H3  SING N N 31 
A1BTH C12 H15 SING N N 32 
A1BTH C12 H14 SING N N 33 
A1BTH C1  H   SING N N 34 
A1BTH N   H1  SING N N 35 
A1BTH N   H2  SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1BTH SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1F)N1CCCC(C1)C(N)=O"                                                                                                 
A1BTH InChI            InChI                1.06    "InChI=1S/C13H16FN3O2/c14-10-5-1-2-6-11(10)16-13(19)17-7-3-4-9(8-17)12(15)18/h1-2,5-6,9H,3-4,7-8H2,(H2,15,18)(H,16,19)/t9-/m0/s1" 
A1BTH InChIKey         InChI                1.06    SIJSHILCUHKBHW-VIFPVBQESA-N                                                                                                       
A1BTH SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2F"                                                                                             
A1BTH SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Nc2ccccc2F"                                                                                              
A1BTH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)F"                                                                                        
A1BTH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)F"                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BTH "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-fluorophenyl)piperidine-1,3-dicarboxamide"     
A1BTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-fluorophenyl)piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTH "Create component" 2025-01-15 RCSB 
A1BTH "Initial release"  2025-02-26 RCSB 
# 
